MMsINC Database Search


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MMsINC code: MMs02231597

Type: Neutral
Formula: C₁₁H₁₁NS

SMILES:

S(\C(=C/c1ccccc1)\C#N)CC

InChI:

InChI=1/C11H11NS/c1-2-13-11(9-12)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2104 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -3.62627	SlogP: 3.30418	Reactive groups: 0

Topological Properties
Globularity: 0.0331408	Sterimol/B1: 2.4004	Sterimol/B2: 3.20758	Sterimol/B3: 3.62723
Sterimol/B4: 5.37198	Sterimol/L: 13.156

Surface and Volume Properties
Accessible surface: 404.503	Positive charged surface: 217.465	Negative charged surface: 187.038	Volume: 194.625
Hydrophobic surface: 287.722	Hydrophilic surface: 116.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02231598
NCID-ZINC01571562